# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:12:13 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: (2S)-2-(2-carboxyethyl)-6-{[{2-[(furan-2-ylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCc4occc4)c2C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 9NS  9NS  '(2S)-2-(2-carboxyethyl)-6-{[{2-[(furan-2-ylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  69  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9NS
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 9NS  C1    C  CR16  0  -0.257  -5.3830   2.7866  -1.8134
 9NS  C2    C  CR16  0  -0.245  -6.0850   1.6238  -2.0866
 9NS  C3    C  CR15  0  -0.330   0.9103   4.1087   2.9680
 9NS  C4    C  CR16  0  -0.258  -4.0219   2.7175  -1.5489
 9NS  C5    C  CR16  0  -0.298  -5.4246   0.4021  -2.0767
 9NS  C6    C  CR16  0  -0.329  -0.1200  -2.5050  -1.6694
 9NS  C7    C  CR16  0  -0.352   1.2256  -2.1959  -1.7946
 9NS  C8    C  CR15  0  -0.376   0.8293   2.8391   2.3179
 9NS  C9    C  CR15  0  -0.010   0.4410   5.0114   2.0762
 9NS  C10   C  CR6   0  -0.071  -3.3571   1.4949  -1.5601
 9NS  C11   C  CR6   0  -0.173  -0.1312  -1.6308   0.5537
 9NS  C12   C  CR6   0   0.107  -4.0620   0.3136  -1.8122
 9NS  C13   C  CR6   0   0.154  -0.8155  -2.2472  -0.4952
 9NS  C14   C  CR6   0   0.314   1.9058  -1.6083  -0.7413
 9NS  C15   C  CR6   0   0.344   1.2173  -1.3195   0.4390
 9NS  C16   C  CR5   0   0.327   0.3238   3.0738   1.0831
 9NS  C18   C  C1    0  -0.166  -4.1898  -1.8474   1.8472
 9NS  C19   C  C     0   0.502  -1.8654   1.5076  -1.4279
 9NS  C21   C  C     0   0.555   7.5162  -0.9908  -1.0641
 9NS  C22   C  CH2   0  -0.193   3.1128  -0.2016   1.2327
 9NS  C23   C  CH1   0  -0.018   3.9234  -1.1301   0.3525
 9NS  C24   C  CH2   0  -0.387  -3.4040  -1.0390  -1.7347
 9NS  C25   C  CH2   0  -0.424  -2.2686  -2.6206  -0.3578
 9NS  C26   C  CH2   0  -0.352   0.0281   2.1699  -0.0529
 9NS  C27   C  CH2   0  -0.336  -4.3838  -1.6754   0.3703
 9NS  C29   C  CH2   0  -0.460   5.2871  -0.5559   0.0311
 9NS  N30   N  NH1   0  -0.619  -1.3947   2.0748  -0.3060
 9NS  N31   N  NT    0  -0.389  -3.1402  -1.4520  -0.3609
 9NS  O32   O  OH1   0  -0.556  -1.0718  -0.1047   2.0703
 9NS  O33   O  OH1   0  -0.596   8.2274  -1.8419  -1.7963
 9NS  O34   O  O     0  -0.481  -1.1416   1.1070  -2.3275
 9NS  O35   O  O     0  -0.432  -1.0268  -2.2538   2.6639
 9NS  O36   O  O     0  -0.444   7.9526   0.0602  -0.6657
 9NS  O37   O  O     0  -0.407   0.0847   4.3961   0.9296
 9NS  O38   O  O2    0  -0.481   1.8347  -0.7573   1.5042
 9NS  O39   O  O2    0  -0.486   3.2246  -1.3375  -0.8727
 9NS  H1    H  HCR6  0   0.260  -5.8856   3.7449  -1.8143
 9NS  H2    H  HCR6  0   0.260  -7.1455   1.6630  -2.2985
 9NS  H4    H  HCR6  0   0.260  -3.4687   3.6282  -1.3555
 9NS  H5    H  HCR6  0   0.258  -5.9813  -0.5078  -2.2691
 9NS  H3    H  HCR5  0   0.263   1.2668   4.3171   3.9634
 9NS  H8    H  HCR5  0   0.262   1.1054   1.8752   2.7136
 9NS  H9    H  HCR5  0   0.278   0.3064   6.0803   2.1144
 9NS  H6    H  HCR6  0   0.255  -0.6339  -2.9731  -2.4995
 9NS  H7    H  HCR6  0   0.268   1.7591  -2.4192  -2.7100
 9NS  H241  H  HCH2  0   0.221  -4.0406  -1.7739  -2.2556
 9NS  H242  H  HCH2  0   0.271  -2.4548  -1.0193  -2.2704
 9NS  H251  H  HCH2  0   0.237  -2.5353  -3.3291  -1.1573
 9NS  H252  H  HCH2  0   0.265  -2.4046  -3.1705   0.5739
 9NS  H261  H  HCH2  0   0.268   0.5234   2.5188  -0.9613
 9NS  H262  H  HCH2  0   0.270   0.4439   1.1901   0.1798
 9NS  H171  H  H     0   0.231  -4.9290   0.0362   2.4382
 9NS  H172  H  H     0   0.237  -4.3663  -1.0738   3.8003
 9NS  H18   H  H     0   0.246  -3.7793  -2.7883   2.1974
 9NS  H271  H  HCH2  0   0.203  -4.9332  -2.5440  -0.0327
 9NS  H272  H  HCH2  0   0.251  -5.0242  -0.8061   0.2185
 9NS  H30   H  HNH1  0   0.403  -2.0194   2.1643   0.4796
 9NS  H32   H  HOH1  0   0.480  -1.5163   0.0048   2.9248
 9NS  H281  H  HCH2  0   0.289   5.6551  -1.7134  -1.7679
 9NS  H282  H  HCH2  0   0.284   6.2169  -2.4775  -0.3057
 9NS  H33   H  HOH1  0   0.480   9.1175  -1.4891  -1.9444
 9NS  H221  H  HCH2  0   0.267   3.6034  -0.0574   2.1940
 9NS  H222  H  HCH2  0   0.237   3.0063   0.7782   0.7521
 9NS  H23   H  HCH1  0   0.254   4.0382  -2.0962   0.8634
 9NS  H291  H  HCH2  0   0.251   5.1680   0.4045  -0.4767
 9NS  H292  H  HCH2  0   0.256   5.7905  -0.3506   0.9781
 9NS  C20   C  C     0   0.471  -0.7929  -1.3774   1.8696
 9NS  C17   C  C2    0  -0.524  -4.5100  -0.9176   2.7387
 9NS  C28   C  CH2   0  -0.585   6.1284  -1.5070  -0.8045

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 9NS  C1   C2    aromatic  1.386  0.020  1.386
 9NS  C1   C4    aromatic  1.388  0.020  1.388
 9NS  C2   C5    aromatic  1.389  0.020  1.389
 9NS  C3   C8    aromatic  1.429  0.020  1.429
 9NS  C3   C9    aromatic  1.353  0.020  1.353
 9NS  C4   C10   aromatic  1.392  0.020  1.392
 9NS  C5   C12   aromatic  1.391  0.020  1.391
 9NS  C6   C7    aromatic  1.386  0.020  1.386
 9NS  C6   C13   aromatic  1.389  0.020  1.389
 9NS  C7   C14   aromatic  1.385  0.020  1.385
 9NS  C8   C16   aromatic  1.355  0.020  1.355
 9NS  C9   O37   aromatic  1.349  0.020  1.349
 9NS  C10  C12   aromatic  1.399  0.020  1.399
 9NS  C10  C19   single    1.498  0.020  1.498
 9NS  C11  C13   aromatic  1.396  0.020  1.396
 9NS  C11  C15   aromatic  1.389  0.020  1.389
 9NS  C11  C20   single    1.495  0.020  1.495
 9NS  C12  C24   single    1.506  0.020  1.506
 9NS  C13  C25   single    1.507  0.020  1.507
 9NS  C14  C15   aromatic  1.397  0.020  1.397
 9NS  C14  O39   single    1.353  0.020  1.353
 9NS  C15  O38   single    1.354  0.020  1.354
 9NS  C16  C26   single    1.481  0.020  1.481
 9NS  C16  O37   aromatic  1.352  0.020  1.352
 9NS  C17  C18   double    1.327  0.020  1.327
 9NS  C18  C27   single    1.500  0.020  1.500
 9NS  C19  N30   single    1.342  0.020  1.342
 9NS  C19  O34   double    1.222  0.020  1.222
 9NS  C20  O32   single    1.318  0.020  1.318
 9NS  C20  O35   double    1.206  0.020  1.206
 9NS  C21  C28   single    1.503  0.020  1.503
 9NS  C21  O33   single    1.329  0.020  1.329
 9NS  C21  O36   double    1.206  0.020  1.206
 9NS  C22  C23   single    1.515  0.020  1.515
 9NS  C22  O38   single    1.420  0.020  1.420
 9NS  C23  C29   single    1.514  0.020  1.514
 9NS  C23  O39   single    1.426  0.020  1.426
 9NS  C24  N31   single    1.459  0.020  1.459
 9NS  C25  N31   single    1.458  0.020  1.458
 9NS  C26  N30   single    1.448  0.020  1.448
 9NS  C27  N31   single    1.460  0.020  1.460
 9NS  C28  C29   single    1.520  0.020  1.520
 9NS  C9   H9    single    0.930  0.020  1.080
 9NS  C1   H1    single    0.930  0.020  1.080
 9NS  C2   H2    single    0.930  0.020  1.080
 9NS  C4   H4    single    0.930  0.020  1.080
 9NS  C5   H5    single    0.930  0.020  1.080
 9NS  C3   H3    single    0.930  0.020  1.080
 9NS  C8   H8    single    0.930  0.020  1.080
 9NS  C6   H6    single    0.930  0.020  1.080
 9NS  C7   H7    single    0.930  0.020  1.080
 9NS  C24  H241  single    0.970  0.020  1.090
 9NS  C24  H242  single    0.970  0.020  1.090
 9NS  C25  H251  single    0.970  0.020  1.090
 9NS  C25  H252  single    0.970  0.020  1.090
 9NS  C26  H261  single    0.970  0.020  1.090
 9NS  C26  H262  single    0.970  0.020  1.090
 9NS  C17  H171  single    0.930  0.020  1.080
 9NS  C17  H172  single    0.930  0.020  1.080
 9NS  C18  H18   single    0.930  0.020  1.080
 9NS  C27  H271  single    0.970  0.020  1.090
 9NS  C27  H272  single    0.970  0.020  1.090
 9NS  N30  H30   single    0.860  0.020  1.020
 9NS  O32  H32   single    0.850  0.020  0.980
 9NS  C28  H281  single    0.970  0.020  1.090
 9NS  C28  H282  single    0.970  0.020  1.090
 9NS  O33  H33   single    0.850  0.020  0.980
 9NS  C22  H221  single    0.970  0.020  1.090
 9NS  C22  H222  single    0.970  0.020  1.090
 9NS  C23  H23   single    0.970  0.020  1.090
 9NS  C29  H291  single    0.970  0.020  1.090
 9NS  C29  H292  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 9NS  H1    C1   C4    119.98  3.000
 9NS  H1    C1   C2    120.51  3.000
 9NS  C4    C1   C2    119.51  3.000
 9NS  H2    C2   C5    119.95  3.000
 9NS  H2    C2   C1    120.31  3.000
 9NS  C5    C2   C1    119.73  3.000
 9NS  H3    C3   C9    126.49  3.000
 9NS  H3    C3   C8    127.65  3.000
 9NS  C9    C3   C8    105.86  3.000
 9NS  H4    C4   C10   119.75  3.000
 9NS  H4    C4   C1    119.53  3.000
 9NS  C10   C4   C1    120.70  3.000
 9NS  H5    C5   C12   118.92  3.000
 9NS  H5    C5   C2    119.53  3.000
 9NS  C12   C5   C2    121.55  3.000
 9NS  H6    C6   C13   119.40  3.000
 9NS  H6    C6   C7    119.19  3.000
 9NS  C13   C6   C7    121.40  3.000
 9NS  H7    C7   C14   119.25  3.000
 9NS  H7    C7   C6    120.57  3.000
 9NS  C14   C7   C6    120.18  3.000
 9NS  H8    C8   C16   125.81  3.000
 9NS  H8    C8   C3    127.82  3.000
 9NS  C16   C8   C3    106.38  3.000
 9NS  H9    C9   O37   116.70  3.000
 9NS  H9    C9   C3    132.97  3.000
 9NS  O37   C9   C3    110.34  3.000
 9NS  C19   C10  C12   121.67  3.000
 9NS  C19   C10  C4    117.88  3.000
 9NS  C12   C10  C4    120.18  3.000
 9NS  C20   C11  C15   117.68  3.000
 9NS  C20   C11  C13   121.30  3.000
 9NS  C15   C11  C13   120.86  3.000
 9NS  C24   C12  C10   121.95  3.000
 9NS  C24   C12  C5    119.66  3.000
 9NS  C10   C12  C5    118.31  3.000
 9NS  C25   C13  C11   120.91  3.000
 9NS  C25   C13  C6    120.93  3.000
 9NS  C11   C13  C6    118.15  3.000
 9NS  O39   C14  C15   121.42  3.000
 9NS  O39   C14  C7    119.34  3.000
 9NS  C15   C14  C7    119.24  3.000
 9NS  O38   C15  C14   121.74  3.000
 9NS  O38   C15  C11   118.10  3.000
 9NS  C14   C15  C11   120.14  3.000
 9NS  O37   C16  C26   118.31  3.000
 9NS  O37   C16  C8    109.80  3.000
 9NS  C26   C16  C8    131.89  3.000
 9NS  H18   C18  C27   117.80  3.000
 9NS  H18   C18  C17   118.83  3.000
 9NS  C27   C18  C17   123.36  3.000
 9NS  O34   C19  N30   123.10  3.000
 9NS  O34   C19  C10   121.48  3.000
 9NS  N30   C19  C10   115.25  3.000
 9NS  O36   C21  O33   123.13  3.000
 9NS  O36   C21  C28   125.20  3.000
 9NS  O33   C21  C28   111.67  3.000
 9NS  H222  C22  H221  108.21  3.000
 9NS  H222  C22  O38   110.25  3.000
 9NS  H221  C22  O38   106.77  3.000
 9NS  H222  C22  C23   110.19  3.000
 9NS  H221  C22  C23   110.67  3.000
 9NS  O38   C22  C23   110.67  3.000
 9NS  H23   C23  O39   108.84  3.000
 9NS  H23   C23  C29   109.76  3.000
 9NS  O39   C23  C29   108.31  3.000
 9NS  H23   C23  C22   108.95  3.000
 9NS  O39   C23  C22   109.04  3.000
 9NS  C29   C23  C22   111.89  3.000
 9NS  H242  C24  H241  106.41  3.000
 9NS  H242  C24  N31   108.09  3.000
 9NS  H241  C24  N31   111.14  3.000
 9NS  H242  C24  C12   109.81  3.000
 9NS  H241  C24  C12   108.77  3.000
 9NS  N31   C24  C12   112.44  3.000
 9NS  H252  C25  H251  105.40  3.000
 9NS  H252  C25  N31   109.36  3.000
 9NS  H251  C25  N31   111.68  3.000
 9NS  H252  C25  C13   108.86  3.000
 9NS  H251  C25  C13   109.08  3.000
 9NS  N31   C25  C13   112.20  3.000
 9NS  H262  C26  H261  106.98  3.000
 9NS  H262  C26  N30   110.68  3.000
 9NS  H261  C26  N30   108.74  3.000
 9NS  H262  C26  C16   107.98  3.000
 9NS  H261  C26  C16   110.64  3.000
 9NS  N30   C26  C16   111.72  3.000
 9NS  H272  C27  H271  106.51  3.000
 9NS  H272  C27  N31   107.97  3.000
 9NS  H271  C27  N31   111.20  3.000
 9NS  H272  C27  C18   107.73  3.000
 9NS  H271  C27  C18   109.49  3.000
 9NS  N31   C27  C18   113.62  3.000
 9NS  H292  C29  H291  106.74  3.000
 9NS  H292  C29  C28   109.82  3.000
 9NS  H291  C29  C28   110.78  3.000
 9NS  H292  C29  C23   107.60  3.000
 9NS  H291  C29  C23   109.50  3.000
 9NS  C28   C29  C23   112.20  3.000
 9NS  H30   N30  C26   117.84  3.000
 9NS  H30   N30  C19   118.15  3.000
 9NS  C26   N30  C19   121.21  3.000
 9NS  C27   N31  C25   112.68  3.000
 9NS  C27   N31  C24   111.17  3.000
 9NS  C25   N31  C24   109.70  3.000
 9NS  H32   O32  C20   109.90  3.000
 9NS  H33   O33  C21   110.04  3.000
 9NS  C16   O37  C9    107.62  3.000
 9NS  C22   O38  C15   115.00  3.000
 9NS  C23   O39  C14   115.06  3.000
 9NS  O35   C20  O32   124.09  3.000
 9NS  O35   C20  C11   122.87  3.000
 9NS  O32   C20  C11   113.04  3.000
 9NS  H172  C17  H171  116.74  3.000
 9NS  H172  C17  C18   121.70  3.000
 9NS  H171  C17  C18   121.56  3.000
 9NS  H282  C28  H281  105.62  3.000
 9NS  H282  C28  C29   110.42  3.000
 9NS  H281  C28  C29   111.28  3.000
 9NS  H282  C28  C21   107.97  3.000
 9NS  H281  C28  C21   108.20  3.000
 9NS  C29   C28  C21   113.02  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 9NS  CONST_01  C12   C5   C2   C1      0.00   0.0  0
 9NS  CONST_02  C12   C10  C4   C1      0.00   0.0  0
 9NS  CONST_03  C10   C4   C1   C2      0.00   0.0  0
 9NS  CONST_04  C10   C12  C5   C2      0.00   0.0  0
 9NS  CONST_05  O37   C16  C8   C3      0.00   0.0  0
 9NS  CONST_06  C16   O37  C9   C3      0.00   0.0  0
 9NS  CONST_07  C5    C2   C1   C4      0.00   0.0  0
 9NS  CONST_08  C5    C12  C10  C4      0.00   0.0  0
 9NS  CONST_09  C15   C14  C7   C6      0.00   0.0  0
 9NS  CONST_10  C15   C11  C13  C6      0.00   0.0  0
 9NS  CONST_11  C11   C13  C6   C7      0.00   0.0  0
 9NS  CONST_12  C11   C15  C14  C7      0.00   0.0  0
 9NS  CONST_13  O37   C9   C3   C8      0.00   0.0  0
 9NS  CONST_14  C9    O37  C16  C8      0.00   0.0  0
 9NS  CONST_15  C16   C8   C3   C9      0.00   0.0  0
 9NS  CONST_16  C14   C7   C6   C13     0.00   0.0  0
 9NS  CONST_17  C14   C15  C11  C13     0.00   0.0  0
 9NS  CONST_18  C19   C10  C4   C1    180.00   0.0  0
 9NS  CONST_19  C24   C12  C5   C2    180.00   0.0  0
 9NS  CONST_20  C26   C16  C8   C3    180.00   0.0  0
 9NS  CONST_21  C24   C12  C10  C4    180.00   0.0  0
 9NS  CONST_22  C19   C10  C12  C5    180.00   0.0  0
 9NS  CONST_23  C20   C11  C13  C6    180.00   0.0  0
 9NS  CONST_24  C25   C13  C6   C7    180.00   0.0  0
 9NS  CONST_25  C26   C16  O37  C9    180.00   0.0  0
 9NS  CONST_26  C20   C11  C15  C14   180.00   0.0  0
 9NS  CONST_27  C25   C13  C11  C15   180.00   0.0  0
 9NS  CONST_28  O38   C15  C11  C20     0.00   0.0  0
 9NS  CONST_29  H5    C5   C2   C1    180.00   0.0  0
 9NS  CONST_30  H4    C4   C1   C2    180.00   0.0  0
 9NS  CONST_31  H2    C2   C1   C4    180.00   0.0  0
 9NS  CONST_32  H1    C1   C2   C5    180.00   0.0  0
 9NS  CONST_33  H9    C9   C3   C8    180.00   0.0  0
 9NS  CONST_34  H8    C8   C3   C9    180.00   0.0  0
 9NS  CONST_35  H6    C6   C13  C11   180.00   0.0  0
 9NS  CONST_36  H7    C7   C6   C13   180.00   0.0  0
 9NS  CONST_37  H3    C3   C8   C16   180.00   0.0  0
 9NS  CONST_38  C26   N30  C19  C10   180.00   0.0  0
 9NS  CONST_40  H32   O32  C20  C11   180.00   0.0  0
 9NS  CONST_41  O34   C19  N30  C26     0.00   0.0  0
 9NS  CONST_42  H33   O33  C21  C28   180.00   0.0  0
 9NS  Var_01    C23   C22  O38  C15   -43.31  30.0  1
 9NS  Var_02    N30   C19  C10  C4     59.15  30.0  2
 9NS  Var_03    N31   C24  C12  C5   -103.34  30.0  2
 9NS  Var_04    N31   C25  C13  C6   -108.51  30.0  2
 9NS  Var_05    N30   C26  C16  C8    112.74  30.0  2
 9NS  Var_06    O32   C20  C11  C13  -107.29  30.0  2
 9NS  Var_07    C25   N31  C24  C12  -168.43  30.0  3
 9NS  Var_08    C24   N31  C25  C13    82.82  30.0  3
 9NS  Var_09    C19   N30  C26  C16   167.89  30.0  3
 9NS  Var_10    C23   C29  C28  C21  -176.51  30.0  3
 9NS  Var_11    N31   C27  C18  C17   106.26  30.0  3
 9NS  Var_12    O33   C21  C28  C29  -179.98  30.0  2
 9NS  Var_13    H171  C17  C18  C27    -0.51   0.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9NS  chir_01  C23  C22  C29  O39  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 9NS  plan-1  C3    0.020
 9NS  plan-1  C8    0.020
 9NS  plan-1  C9    0.020
 9NS  plan-1  C16   0.020
 9NS  plan-1  C26   0.020
 9NS  plan-1  O37   0.020
 9NS  plan-1  H3    0.020
 9NS  plan-1  H8    0.020
 9NS  plan-1  H9    0.020
 9NS  plan-2  C1    0.020
 9NS  plan-2  C2    0.020
 9NS  plan-2  C4    0.020
 9NS  plan-2  C5    0.020
 9NS  plan-2  C10   0.020
 9NS  plan-2  C12   0.020
 9NS  plan-2  C19   0.020
 9NS  plan-2  C24   0.020
 9NS  plan-2  H1    0.020
 9NS  plan-2  H2    0.020
 9NS  plan-2  H4    0.020
 9NS  plan-2  H5    0.020
 9NS  plan-3  C6    0.020
 9NS  plan-3  C7    0.020
 9NS  plan-3  C11   0.020
 9NS  plan-3  C13   0.020
 9NS  plan-3  C14   0.020
 9NS  plan-3  C15   0.020
 9NS  plan-3  C25   0.020
 9NS  plan-3  O38   0.020
 9NS  plan-3  O39   0.020
 9NS  plan-3  H6    0.020
 9NS  plan-3  H7    0.020
 9NS  plan-3  C20   0.020
 9NS  plan-4  C10   0.020
 9NS  plan-4  C19   0.020
 9NS  plan-4  C26   0.020
 9NS  plan-4  N30   0.020
 9NS  plan-4  O34   0.020
 9NS  plan-4  H30   0.020
 9NS  plan-5  C21   0.020
 9NS  plan-5  O33   0.020
 9NS  plan-5  O36   0.020
 9NS  plan-5  H33   0.020
 9NS  plan-5  C28   0.020
 9NS  plan-6  C11   0.020
 9NS  plan-6  O32   0.020
 9NS  plan-6  O35   0.020
 9NS  plan-6  H32   0.020
 9NS  plan-6  C20   0.020
 9NS  plan-7  C18   0.020
 9NS  plan-7  C27   0.020
 9NS  plan-7  H171  0.020
 9NS  plan-7  H172  0.020
 9NS  plan-7  H18   0.020
 9NS  plan-7  C17   0.020

